FMO DATABASE

FMODB ID: 4J6VN

Calculation Name: 1ROW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ROW

Chain ID: A

ChEMBL ID:

UniProt ID: O01829

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-687293.249391
FMO2-HF: Nuclear repulsion	649694.819234
FMO2-HF: Total energy	-37598.430158
FMO2-MP2: Total energy	-37709.09055

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-11.843	-2.377	14.872	-7.951	-16.385	-0.046

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : 0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	ALA	0	0.012	0.003	2.813	-3.318	0.639	0.334	-2.132	-2.158	-0.001
4	A	6	ASP	-1	-0.903	-0.915	5.422	-0.591	-0.591	0.000	0.000	0.000	0.000
5	A	7	PRO	0	0.067	0.012	8.592	0.150	0.150	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.028	0.016	8.533	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.001	-0.013	9.546	0.033	0.033	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.058	-0.014	12.598	0.047	0.047	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.033	0.020	14.814	0.013	0.013	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.014	-0.004	18.438	0.013	0.013	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.044	0.026	20.947	0.003	0.003	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.001	-0.010	24.302	0.002	0.002	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.007	-0.010	25.736	0.007	0.007	0.000	0.000	0.000	0.000
14	A	16	GLY	0	-0.003	-0.001	24.749	0.012	0.012	0.000	0.000	0.000	0.000
15	A	17	DVA	0	-0.021	-0.015	22.546	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.027	-0.016	18.438	0.003	0.003	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.016	-0.008	14.430	0.000	0.000	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.010	0.002	12.345	0.023	0.023	0.000	0.000	0.000	0.000
19	A	21	HIS	0	-0.014	0.004	8.634	0.064	0.064	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.950	0.971	7.682	0.523	0.523	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.034	-0.011	2.472	-1.236	-0.488	0.515	-0.230	-1.032	0.001
22	A	24	VAL	0	0.033	0.000	2.813	-0.081	0.793	0.174	-0.301	-0.746	-0.001
23	A	25	ASN	0	-0.017	-0.017	2.293	-2.734	-0.764	4.991	-3.348	-3.613	-0.032
24	A	26	GLY	0	0.007	0.007	3.480	-1.271	-1.046	0.015	-0.033	-0.208	0.000
25	A	27	GLY	0	0.002	0.011	5.127	-0.380	-0.380	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.004	-0.017	6.440	-0.569	-0.569	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.857	-0.893	7.846	1.136	1.136	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.935	0.983	7.633	-0.173	-0.173	0.000	0.000	0.000	0.000
29	A	31	ILE	0	0.004	0.016	2.208	0.204	-1.176	4.461	-0.481	-2.600	-0.001
30	A	32	VAL	0	-0.009	-0.007	6.102	-0.214	-0.214	0.000	0.000	0.000	0.000
31	A	33	PHE	0	-0.016	-0.018	4.070	-0.220	0.020	0.000	-0.021	-0.219	0.000
32	A	34	LYS	1	0.920	0.965	6.012	-0.129	-0.129	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.048	-0.015	6.794	-0.046	-0.046	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.928	0.955	9.117	0.101	0.101	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.041	0.033	11.813	-0.066	-0.066	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.047	-0.031	14.271	0.018	0.018	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.032	-0.032	16.911	0.033	0.033	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.019	-0.021	17.320	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	41	ASN	0	0.002	0.019	19.903	0.021	0.021	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.855	-0.914	22.323	-0.137	-0.137	0.000	0.000	0.000	0.000
41	A	43	TYR	0	0.044	0.022	17.207	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.827	0.910	18.017	0.110	0.110	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.005	0.007	11.076	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.017	0.028	13.849	0.037	0.037	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.016	0.007	10.057	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.029	0.001	10.825	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.038	0.002	9.925	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.000	-0.008	9.179	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	51	PHE	0	0.036	0.015	7.991	0.055	0.055	0.000	0.000	0.000	0.000
50	A	52	VAL	0	-0.016	-0.010	3.216	-0.573	-0.147	0.033	-0.090	-0.369	0.000
51	A	53	ASP	-1	-0.853	-0.924	6.137	0.928	0.928	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.036	0.022	7.069	0.167	0.167	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.069	-0.032	7.502	-0.367	-0.367	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.028	0.029	7.471	-0.273	-0.273	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.012	-0.036	6.306	0.071	0.071	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.897	0.960	5.888	-0.069	-0.069	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.882	-0.939	6.922	-0.337	-0.337	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.058	-0.032	7.602	0.071	0.071	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.005	-0.003	9.879	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	62	ILE	0	0.005	-0.001	11.895	0.030	0.030	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.009	-0.015	14.996	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.810	0.917	18.712	0.167	0.167	0.000	0.000	0.000	0.000
63	A	65	THR	0	0.001	-0.007	21.121	0.010	0.010	0.000	0.000	0.000	0.000
64	A	66	ALA	0	0.002	-0.007	24.617	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.014	0.006	26.721	0.007	0.007	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.023	-0.007	27.598	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.000	0.002	25.638	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.860	0.914	21.625	0.192	0.192	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.825	-0.872	19.832	-0.312	-0.312	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.798	-0.883	17.437	-0.185	-0.185	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.936	0.959	13.376	0.327	0.327	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.051	0.024	9.558	0.073	0.073	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.034	-0.018	8.672	-0.114	-0.114	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.029	0.010	3.200	-0.207	0.151	0.049	-0.071	-0.336	0.000
75	A	77	HIS	0	-0.010	-0.003	4.991	-0.169	-0.103	-0.001	-0.001	-0.064	0.000
76	A	78	PHE	0	0.024	0.004	2.629	-2.051	-1.054	4.042	-1.014	-4.025	-0.012
77	A	79	ALA	0	0.045	0.024	4.887	-0.203	-0.167	-0.001	-0.004	-0.031	0.000
78	A	80	SER	0	0.008	-0.002	6.583	0.081	0.081	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.025	-0.023	8.610	-0.178	-0.178	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.003	-0.004	10.172	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.029	-0.026	13.837	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.880	-0.922	16.464	0.361	0.361	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.056	-0.020	13.821	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.041	0.013	15.394	0.026	0.026	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.914	-0.984	15.174	0.185	0.185	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.020	0.015	10.669	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.022	-0.008	12.591	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.032	0.025	14.475	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.014	-0.001	13.398	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	PHE	0	-0.040	-0.042	7.931	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.056	-0.021	13.089	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.026	-0.009	15.882	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	95	VAL	0	-0.040	-0.008	10.936	0.011	0.011	0.000	0.000	0.000	0.000
94	A	96	ALA	0	0.004	0.012	13.145	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.050	-0.044	8.361	0.054	0.054	0.000	0.000	0.000	0.000
96	A	98	ALA	0	0.009	0.003	7.521	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.011	0.006	6.267	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	100	THR	0	-0.043	-0.028	5.066	0.154	0.154	0.000	0.000	0.000	0.000
99	A	101	VAL	0	0.006	0.017	2.775	-1.032	-0.083	0.260	-0.225	-0.984	0.000
100	A	102	THR	0	-0.040	-0.036	5.468	0.374	0.374	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.010	0.021	6.554	-0.114	-0.114	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.016	-0.007	9.921	0.123	0.123	0.000	0.000	0.000	0.000
103	A	105	MET	0	-0.028	-0.012	13.684	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.007	-0.030	16.043	0.018	0.018	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.028	0.009	19.425	0.005	0.005	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.027	-0.004	22.218	0.015	0.015	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.029	0.020	25.108	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)